CCDENSITY

Computes the coupled cluster density matrices. Called whenever CC properties and/or gradients are required.

General

AO_BASIS

The algorithm to use for the \(\left\langle VV||VV\right \rangle\) terms

  • Type: string

  • Possible Values: NONE, DISK, DIRECT

  • Default: NONE

CACHELEVEL

The amount of caching of data to perform

  • Type: integer

  • Default: 2

DEBUG

Reproducing energies from densities ?

  • Type: integer

  • Default: 0

GAUGE

The type of gauge to use for properties

  • Type: string

  • Default: LENGTH

INTS_TOLERANCE

Schwarz screening threshold. Mininum absolute value below which TEI are neglected.

OPDM_RELAX

Do relax the one-particle density matrix?

PROP_ALL

Compute non-relaxed properties for all excited states.

PROP_ROOT

Root number (within its irrep) for computing properties

  • Type: integer

  • Default: 1

PROP_SYM

The symmetry of states

  • Type: integer

  • Default: 1

REFERENCE

Reference wavefunction type

  • Type: string

  • Default: RHF

ROOTS_PER_IRREP

The number of electronic states to computed, per irreducible representation

  • Type: array

  • Default: No Default

WRITE_NOS

Do write natural orbitals (molden)

XI

Do compute Xi?

ZETA

Do use zeta?

Expert

OPDM_ONLY

For internal use only! Compute the one-particle density matrix, but not the two-particle density matrix.

WFN

Wavefunction type

  • Type: string

  • Default: SCF

XI_CONNECT

Do require \(\bar{H}\) and \(R\) to be connected?